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{
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"results": [
{
"id": "mp-1045547",
"created_at": "2022-09-04T14:43:13.920132Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n-3.114052 3.154967 4.305822\n3.114052 -3.154967 4.305822\n3.114052 3.154967 -4.305822\nCa Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.777335 0.235804 0.541531 O\n0.763586 0.235201 0.971615 O\n0.194273 0.235804 0.958469 O\n0.236414 0.208029 0.471615 O\n0.805727 0.764196 0.041531 O\n0.236414 0.764799 0.028385 O\n0.763586 0.791971 0.528385 O\n0.222665 0.764196 0.458469 O\n",
"nsites": 14,
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"density": 4.0836378755617755,
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"volume": 169.21417663851267,
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"formula_full": "Ca2 Cr4 O8",
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"spacegroup": 74
},
{
"id": "mp-1312332",
"created_at": "2022-09-04T14:43:13.929701Z",
"structure_string": "Li2 Mn14 O24\n1.0\n-3.724218 3.698007 3.704435\n3.724454 -3.693939 3.700590\n7.458100 7.401502 0.004321\nLi Mn O\n2 14 24\ndirect\n0.000096 0.000056 0.999943 Li\n0.500078 0.499997 0.499993 Li\n0.500019 0.500014 0.000124 Mn\n0.753224 0.246464 0.250208 Mn\n0.246657 0.753633 0.749732 Mn\n0.999966 0.999970 0.499939 Mn\n0.253315 0.748514 0.250051 Mn\n0.746809 0.251490 0.749966 Mn\n0.500070 0.999939 0.999963 Mn\n0.999890 0.499961 0.499975 Mn\n0.000106 0.499958 0.999993 Mn\n0.499933 0.000096 0.499996 Mn\n0.754388 0.747940 0.248804 Mn\n0.245673 0.252091 0.751195 Mn\n0.250540 0.245528 0.250434 Mn\n0.749420 0.754409 0.749556 Mn\n0.663498 0.972384 0.153973 O\n0.157691 0.474424 0.658276 O\n0.782438 0.594486 0.089485 O\n0.273705 0.102791 0.597752 O\n0.405562 0.218664 0.090115 O\n0.895566 0.724303 0.594606 O\n0.067373 0.933180 0.242465 O\n0.562164 0.438303 0.747963 O\n0.251093 0.746713 0.436769 O\n0.747729 0.244573 0.934821 O\n0.474719 0.155833 0.342603 O\n0.969041 0.667064 0.840979 O\n0.030908 0.332929 0.159078 O\n0.525224 0.844225 0.657424 O\n0.252373 0.755347 0.065249 O\n0.748791 0.253333 0.563169 O\n0.437854 0.561654 0.251967 O\n0.932692 0.066765 0.757591 O\n0.726179 0.897207 0.402172 O\n0.217729 0.405550 0.910634 O\n0.104380 0.275697 0.405309 O\n0.594403 0.781269 0.909942 O\n0.842171 0.525594 0.341755 O\n0.336533 0.027654 0.846034 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.746798456532204,
"density_atomic": 0.09798074666863207,
"volume": 408.24346986534806,
"volume_molar": 6.146249099699861,
"formula_full": "Li2 Mn14 O24",
"formula_reduced": "LiMn7O12",
"formula_anonymous": "AB7C12",
"energy": -328.48589442,
"energy_per_atom": -8.212147360500001,
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"updated_at": "2021-11-28T01:36:11.821000Z",
"spacegroup": 12
},
{
"id": "mp-555487",
"created_at": "2022-09-04T14:43:13.932766Z",
"structure_string": "Sn12 O24\n1.0\n4.806421 0.000000 0.000000\n0.000000 5.823709 0.000000\n0.000000 0.000000 16.101267\nSn O\n12 24\ndirect\n0.996976 0.343664 0.416044 Sn\n0.503024 0.156336 0.916044 Sn\n0.003024 0.343664 0.083956 Sn\n0.000000 0.020772 0.250000 Sn\n0.996976 0.656336 0.916044 Sn\n0.496976 0.843664 0.083956 Sn\n0.496976 0.156336 0.583956 Sn\n0.500000 0.479228 0.750000 Sn\n0.503024 0.843664 0.416044 Sn\n0.500000 0.520772 0.250000 Sn\n0.003024 0.656336 0.583956 Sn\n0.000000 0.979228 0.750000 Sn\n0.210856 0.934119 0.862199 O\n0.272886 0.205174 0.694730 O\n0.789144 0.934119 0.637801 O\n0.706251 0.123828 0.470511 O\n0.227114 0.294826 0.194730 O\n0.289144 0.434119 0.862199 O\n0.710856 0.565881 0.137801 O\n0.793749 0.376172 0.970511 O\n0.706251 0.876172 0.970511 O\n0.206251 0.623828 0.029489 O\n0.289144 0.565881 0.362199 O\n0.710856 0.434119 0.637801 O\n0.293749 0.123828 0.029489 O\n0.293749 0.876172 0.529489 O\n0.772886 0.705174 0.805270 O\n0.210856 0.065881 0.362199 O\n0.789144 0.065881 0.137801 O\n0.272886 0.794826 0.194730 O\n0.727114 0.205174 0.805270 O\n0.772886 0.294826 0.305270 O\n0.727114 0.794826 0.305270 O\n0.206251 0.376172 0.529489 O\n0.793749 0.623828 0.470511 O\n0.227114 0.705174 0.694730 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Sn",
"density": 6.663270270208072,
"density_atomic": 0.07987685822523302,
"volume": 450.6937403382703,
"volume_molar": 7.5392809554665385,
"formula_full": "Sn12 O24",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -242.30373017,
"energy_per_atom": -6.730659171388889,
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"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 60
},
{
"id": "mp-1103114",
"created_at": "2022-09-04T14:43:13.934533Z",
"structure_string": "Lu2 Ga8 Ni2\n1.0\n-4.082625 0.000000 0.000000\n0.000000 0.000000 -6.614747\n2.041312 -7.514000 0.000000\nLu Ga Ni\n2 8 2\ndirect\n0.879392 0.250000 0.758784 Lu\n0.120608 0.750000 0.241216 Lu\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.069960 0.250000 0.139920 Ga\n0.930040 0.750000 0.860080 Ga\n0.684293 0.051291 0.368585 Ga\n0.315707 0.948709 0.631415 Ga\n0.684293 0.448709 0.368585 Ga\n0.315707 0.551291 0.631415 Ga\n0.226594 0.250000 0.453188 Ni\n0.773406 0.750000 0.546812 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Lu-Ni",
"density": 8.388676471762489,
"density_atomic": 0.05913673277562848,
"volume": 202.91956347215478,
"volume_molar": 10.183418118225589,
"formula_full": "Lu2 Ga8 Ni2",
"formula_reduced": "LuGa4Ni",
"formula_anonymous": "ABC4",
"energy": -50.79724779,
"energy_per_atom": -4.2331039825,
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"updated_at": "2021-11-28T01:36:06.676000Z",
"spacegroup": 63
},
{
"id": "mp-635425",
"created_at": "2022-09-04T14:43:13.952507Z",
"structure_string": "Al2 F6\n1.0\n3.459237 0.000000 0.000000\n1.722733 4.504070 0.000000\n1.715186 1.024638 5.071234\nAl F\n2 6\ndirect\n0.285781 0.493672 0.504957 Al\n0.300011 0.871151 0.994358 Al\n0.197427 0.282702 0.833431 F\n0.468646 0.774983 0.688274 F\n0.780878 0.902289 0.004491 F\n0.847437 0.370427 0.483891 F\n0.107820 0.884364 0.346772 F\n0.457728 0.463275 0.156690 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "Al-F",
"density": 3.5297101780516202,
"density_atomic": 0.10124903379660648,
"volume": 79.013099681235,
"volume_molar": 5.947850102053854,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -47.74899043,
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"spacegroup": 1
},
{
"id": "mp-675093",
"created_at": "2022-09-04T14:43:14.330632Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.711592 0.000000 0.000000\n-2.880767 8.244897 0.000000\n-2.905574 -4.118394 7.133509\nHf N O\n16 16 8\ndirect\n0.541662 0.759368 0.789192 Hf\n0.501600 0.490058 0.008557 Hf\n0.747606 0.778662 0.526825 Hf\n0.250065 0.714990 0.958449 Hf\n0.281093 0.533153 0.240632 Hf\n0.796557 0.040391 0.259332 Hf\n0.989807 0.987202 0.997200 Hf\n0.965696 0.248774 0.713623 Hf\n0.031394 0.748669 0.289286 Hf\n0.510491 0.018468 0.508284 Hf\n0.009595 0.505920 0.495625 Hf\n0.218829 0.961556 0.750764 Hf\n0.712491 0.468114 0.752005 Hf\n0.750764 0.286950 0.028497 Hf\n0.244822 0.203805 0.463919 Hf\n0.460980 0.246326 0.213018 Hf\n0.723203 0.981149 0.449001 N\n0.045970 0.275955 0.512711 N\n0.224748 0.456485 0.965610 N\n0.236169 0.963173 0.014188 N\n0.272439 0.734321 0.727373 N\n0.036392 0.487910 0.262592 N\n0.756907 0.032044 0.988858 N\n0.741791 0.228946 0.771631 N\n0.771969 0.727256 0.758664 N\n0.510876 0.241377 0.466036 N\n0.991641 0.957660 0.227317 N\n0.770747 0.549849 0.033262 N\n0.954399 0.727804 0.490587 N\n0.274297 0.011482 0.545628 N\n0.467043 0.227702 0.955660 N\n0.540496 0.531899 0.273528 N\n0.454052 0.468308 0.728631 O\n0.531119 0.771378 0.041580 O\n0.014325 0.050019 0.776004 O\n0.483278 0.760568 0.534651 O\n0.226112 0.273350 0.234740 O\n0.266380 0.771871 0.229898 O\n0.965402 0.513576 0.740765 O\n0.726796 0.263509 0.275876 O\n",
"nsites": 40,
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"elements": [
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"N",
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],
"chemical_system": "Hf-N-O",
"density": 10.396560465389703,
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"volume": 512.372692520371,
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"formula_full": "Hf16 N16 O8",
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"spacegroup": 1
},
{
"id": "mp-1185855",
"created_at": "2022-09-04T14:43:14.333077Z",
"structure_string": "Mg1 Bi5\n1.0\n3.038844 -5.263433 0.000000\n3.038844 5.263433 0.000000\n0.000000 0.000000 5.689059\nMg Bi\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Bi\n0.308336 0.000000 0.000000 Bi\n0.691664 0.691664 0.000000 Bi\n0.000000 0.308336 0.000000 Bi\n0.333333 0.666667 0.500000 Bi\n",
"nsites": 6,
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"elements": [
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"density": 9.755801436641836,
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"volume": 181.99017326385226,
"volume_molar": 18.26617400552845,
"formula_full": "Mg1 Bi5",
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"updated_at": "2021-11-28T01:36:11.369000Z",
"spacegroup": 189
},
{
"id": "mp-766020",
"created_at": "2022-09-04T14:43:14.364939Z",
"structure_string": "Li24 Mn4 O12 F12\n1.0\n4.051475 2.325716 -4.872220\n-8.256133 4.777542 -2.502524\n-0.007576 9.570902 2.558396\nLi Mn O F\n24 4 12 12\ndirect\n0.010435 0.804039 0.848797 Li\n0.010481 0.304072 0.348785 Li\n0.178592 0.729822 0.139867 Li\n0.178612 0.229855 0.639845 Li\n0.317794 0.503746 0.172714 Li\n0.317731 0.003777 0.672662 Li\n0.171492 0.461952 0.751066 Li\n0.171491 0.961936 0.251070 Li\n0.669502 0.644507 0.025527 Li\n0.669495 0.144545 0.525500 Li\n0.508223 0.565754 0.584942 Li\n0.508317 0.065732 0.084903 Li\n0.468168 0.431339 0.416886 Li\n0.468227 0.931327 0.916930 Li\n0.334354 0.352225 0.967379 Li\n0.334372 0.852218 0.467376 Li\n0.831526 0.530886 0.244840 Li\n0.831556 0.030897 0.744877 Li\n0.686392 0.502409 0.828578 Li\n0.686474 0.002365 0.328584 Li\n0.823400 0.275758 0.859513 Li\n0.823395 0.775776 0.359497 Li\n0.970264 0.195604 0.154347 Li\n0.970200 0.695608 0.654340 Li\n0.021772 0.998607 0.003339 Mn\n0.522455 0.748528 0.752943 Mn\n0.021710 0.498777 0.503217 Mn\n0.522204 0.248700 0.252861 Mn\n0.093239 0.519186 0.300813 O\n0.093260 0.019145 0.800861 O\n0.266160 0.452287 0.560420 O\n0.266293 0.952227 0.060500 O\n0.772856 0.710887 0.806974 O\n0.772956 0.210918 0.306961 O\n0.424112 0.542476 0.790983 O\n0.424137 0.042530 0.290988 O\n0.573294 0.458096 0.211907 O\n0.573361 0.958076 0.711911 O\n0.906809 0.480383 0.699407 O\n0.906866 0.980412 0.199397 O\n0.405816 0.705688 0.012477 F\n0.405824 0.205698 0.512452 F\n0.919138 0.726890 0.067296 F\n0.919126 0.226885 0.567282 F\n0.073987 0.269794 0.937609 F\n0.073973 0.769791 0.437595 F\n0.228175 0.296584 0.185819 F\n0.228179 0.796594 0.685809 F\n0.731489 0.552007 0.437423 F\n0.731479 0.051991 0.937464 F\n0.590413 0.290349 0.988235 F\n0.590423 0.790345 0.488230 F\n",
"nsites": 52,
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"elements": [
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"F"
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"density": 2.306285166301027,
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"volume": 580.5478753452602,
"volume_molar": 6.723348121630943,
"formula_full": "Li24 Mn4 O12 F12",
"formula_reduced": "Li6Mn(OF)3",
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"energy": -295.36342554,
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"updated_at": "2021-11-28T01:36:11.095000Z",
"spacegroup": 1
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{
"id": "mp-11232",
"created_at": "2022-09-04T14:43:14.388348Z",
"structure_string": "Y2 Al6\n1.0\n3.986026 -6.904000 0.000000\n3.986026 6.904000 0.000000\n0.000000 0.000000 4.284806\nY Al\n2 6\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.119946 0.239892 0.250000 Al\n0.880054 0.119946 0.750000 Al\n0.239892 0.119946 0.750000 Al\n0.760108 0.880054 0.250000 Al\n0.119946 0.880054 0.250000 Al\n0.880054 0.760108 0.750000 Al\n",
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"formula_full": "Y2 Al6",
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{
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}